element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 19:05:47 -839.693398 25.6249 BFGS: 1 19:05:47 -911.402662 17.0598 BFGS: 2 19:05:47 -958.134632 14.0440 BFGS: 3 19:05:47 -1001.896893 12.3605 BFGS: 4 19:05:47 -1041.368606 10.8667 BFGS: 5 19:05:47 -1071.293959 7.5303 BFGS: 6 19:05:47 -1090.272993 5.4499 BFGS: 7 19:05:47 -1098.587673 4.3074 BFGS: 8 19:05:47 -1103.500854 4.6202 BFGS: 9 19:05:47 -1106.981908 5.0384 BFGS: 10 19:05:47 -1109.749611 5.3587 BFGS: 11 19:05:47 -1112.116578 5.6126 BFGS: 12 19:05:48 -1114.241684 5.8273 BFGS: 13 19:05:48 -1116.212232 6.0109 BFGS: 14 19:05:48 -1118.084401 6.1752 BFGS: 15 19:05:48 -1119.888053 6.3237 BFGS: 16 19:05:48 -1121.647618 6.4636 BFGS: 17 19:05:48 -1123.379141 6.5941 BFGS: 18 19:05:48 -1125.092746 6.7152 BFGS: 19 19:05:48 -1126.795331 6.8346 BFGS: 20 19:05:48 -1128.492056 6.9487 BFGS: 21 19:05:48 -1130.186914 7.0580 BFGS: 22 19:05:48 -1131.882768 7.1653 BFGS: 23 19:05:49 -1133.581503 7.2714 BFGS: 24 19:05:49 -1135.285222 7.3795 BFGS: 25 19:05:49 -1136.968521 7.4874 BFGS: 26 19:05:49 -1138.611333 7.5966 BFGS: 27 19:05:49 -1140.195222 7.7058 BFGS: 28 19:05:49 -1141.708025 7.8129 BFGS: 29 19:05:49 -1143.148221 7.9157 BFGS: 30 19:05:49 -1144.524540 8.0149 BFGS: 31 19:05:49 -1145.846340 8.1061 BFGS: 32 19:05:49 -1147.128677 8.1910 BFGS: 33 19:05:49 -1148.380851 8.2704 BFGS: 34 19:05:49 -1149.609683 8.3448 BFGS: 35 19:05:50 -1150.820152 8.4150 BFGS: 36 19:05:50 -1152.015959 8.4815 BFGS: 37 19:05:50 -1153.200058 8.5483 BFGS: 38 19:05:50 -1154.373677 8.6095 BFGS: 39 19:05:50 -1155.540224 8.6658 BFGS: 40 19:05:50 -1156.700756 8.7231 BFGS: 41 19:05:50 -1157.856238 8.7788 BFGS: 42 19:05:50 -1159.007426 8.8331 BFGS: 43 19:05:50 -1160.154974 8.8862 BFGS: 44 19:05:50 -1161.299447 8.9385 BFGS: 45 19:05:51 -1162.441340 8.9899 BFGS: 46 19:05:51 -1163.581101 9.0408 BFGS: 47 19:05:51 -1164.719143 9.0911 BFGS: 48 19:05:51 -1165.855883 9.1411 BFGS: 49 19:05:51 -1166.991837 9.1908 BFGS: 50 19:05:51 -1168.124013 9.2416 BFGS: 51 19:05:51 -1169.266982 9.2882 BFGS: 52 19:05:51 -1170.414798 9.3328 BFGS: 53 19:05:51 -1171.571418 9.3757 BFGS: 54 19:05:51 -1172.739739 9.4170 BFGS: 55 19:05:52 -1173.921596 9.4569 BFGS: 56 19:05:52 -1175.117954 9.4958 BFGS: 57 19:05:52 -1176.329137 9.5337 BFGS: 58 19:05:52 -1177.555154 9.5736 BFGS: 59 19:05:52 -1178.793068 9.6103 BFGS: 60 19:05:52 -1180.045194 9.6465 BFGS: 61 19:05:52 -1181.310887 9.6823 BFGS: 62 19:05:52 -1182.589497 9.7179 BFGS: 63 19:05:52 -1183.880406 9.7532 BFGS: 64 19:05:52 -1185.183061 9.7884 BFGS: 65 19:05:53 -1186.496983 9.8235 BFGS: 66 19:05:53 -1187.821774 9.8585 BFGS: 67 19:05:53 -1189.157199 9.8955 BFGS: 68 19:05:53 -1190.506408 9.9304 BFGS: 69 19:05:53 -1191.865108 9.9652 BFGS: 70 19:05:53 -1193.233249 10.0002 BFGS: 71 19:05:53 -1194.610829 10.0352 BFGS: 72 19:05:53 -1195.997883 10.0704 BFGS: 73 19:05:53 -1197.394468 10.1056 BFGS: 74 19:05:53 -1198.802307 10.1445 BFGS: 75 19:05:53 -1200.200080 10.1800 BFGS: 76 19:05:54 -1201.612186 10.2156 BFGS: 77 19:05:54 -1203.037776 10.2514 BFGS: 78 19:05:54 -1204.476163 10.2874 BFGS: 79 19:05:54 -1205.926980 10.3264 BFGS: 80 19:05:54 -1207.398012 10.3629 BFGS: 81 19:05:54 -1208.878794 10.3997 BFGS: 82 19:05:54 -1210.369670 10.4403 BFGS: 83 19:05:54 -1211.879452 10.4777 BFGS: 84 19:05:54 -1213.398290 10.5156 BFGS: 85 19:05:54 -1214.926679 10.5537 BFGS: 86 19:05:55 -1216.465104 10.5921 BFGS: 87 19:05:55 -1218.014107 10.6282 BFGS: 88 19:05:55 -1219.578795 10.6674 BFGS: 89 19:05:55 -1221.153813 10.7069 BFGS: 90 19:05:55 -1222.739699 10.7468 BFGS: 91 19:05:55 -1224.336964 10.7871 BFGS: 92 19:05:55 -1225.946360 10.8304 BFGS: 93 19:05:55 -1227.582612 10.8716 BFGS: 94 19:05:55 -1229.227712 10.9132 BFGS: 95 19:05:55 -1230.883077 10.9552 BFGS: 96 19:05:56 -1232.549889 10.9976 BFGS: 97 19:05:56 -1234.229502 11.0432 BFGS: 98 19:05:56 -1235.908004 11.0861 BFGS: 99 19:05:56 -1237.605083 11.1296 BFGS: 100 19:05:56 -1239.320113 11.1737 BFGS: 101 19:05:56 -1241.052808 11.2183 BFGS: 102 19:05:56 -1242.803145 11.2634 BFGS: 103 19:05:56 -1244.571311 11.3092 BFGS: 104 19:05:56 -1246.358803 11.3632 BFGS: 105 19:05:56 -1248.165110 11.4103 BFGS: 106 19:05:57 -1249.991127 11.4579 BFGS: 107 19:05:57 -1251.837358 11.5061 BFGS: 108 19:05:57 -1253.704569 11.5550 BFGS: 109 19:05:57 -1255.593717 11.6045 BFGS: 110 19:05:57 -1257.505931 11.6546 BFGS: 111 19:05:57 -1259.442496 11.7055 BFGS: 112 19:05:57 -1261.404866 11.7571 BFGS: 113 19:05:57 -1263.394682 11.8094 BFGS: 114 19:05:57 -1265.413798 11.8625 BFGS: 115 19:05:57 -1267.464316 11.9164 BFGS: 116 19:05:58 -1269.548632 11.9712 BFGS: 117 19:05:58 -1271.669487 12.0268 BFGS: 118 19:05:58 -1273.830035 12.0834 BFGS: 119 19:05:58 -1276.033927 12.1409 BFGS: 120 19:05:58 -1278.285410 12.1995 BFGS: 121 19:05:58 -1280.589453 12.2592 BFGS: 122 19:05:58 -1282.951912 12.3200 BFGS: 123 19:05:58 -1285.379729 12.3820 BFGS: 124 19:05:58 -1287.882216 12.4488 BFGS: 125 19:05:58 -1290.457167 12.5133 BFGS: 126 19:05:58 -1293.131659 12.5794 BFGS: 127 19:05:59 -1295.919021 12.6470 BFGS: 128 19:05:59 -1298.837433 12.7212 BFGS: 129 19:05:59 -1301.904382 12.7922 BFGS: 130 19:05:59 -1305.152119 12.8650 BFGS: 131 19:05:59 -1308.614734 12.9399 BFGS: 132 19:05:59 -1312.335635 13.0168 BFGS: 133 19:05:59 -1316.369870 13.0957 BFGS: 134 19:05:59 -1320.787014 13.1767 BFGS: 135 19:05:59 -1325.674757 13.2623 BFGS: 136 19:05:59 -1331.133554 13.3464 BFGS: 137 19:06:00 -1337.301706 13.4308 BFGS: 138 19:06:00 -1344.326659 13.5139 BFGS: 139 19:06:00 -1352.359745 13.5960 BFGS: 140 19:06:00 -1361.498634 13.6651 BFGS: 141 19:06:00 -1371.787108 13.7205 BFGS: 142 19:06:00 -1383.045383 13.7471 BFGS: 143 19:06:00 -1394.725100 13.7370 BFGS: 144 19:06:00 -1406.031511 13.6839 BFGS: 145 19:06:00 -1416.156628 13.5896 BFGS: 146 19:06:00 -1425.691304 13.4516 BFGS: 147 19:06:01 -1436.743451 13.2405 BFGS: 148 19:06:01 -1448.353429 12.9474 BFGS: 149 19:06:01 -1458.837381 12.6269 BFGS: 150 19:06:01 -1467.572932 12.3430 BFGS: 151 19:06:01 -1474.869119 12.1197 BFGS: 152 19:06:01 -1481.255591 11.9470 BFGS: 153 19:06:01 -1487.087888 11.8089 BFGS: 154 19:06:01 -1492.564912 11.6933 BFGS: 155 19:06:01 -1497.807468 11.5916 BFGS: 156 19:06:01 -1502.904052 11.4977 BFGS: 157 19:06:02 -1507.932653 11.4070 BFGS: 158 19:06:02 -1512.974493 11.3181 BFGS: 159 19:06:02 -1518.101083 11.2218 BFGS: 160 19:06:02 -1523.467894 11.1144 BFGS: 161 19:06:02 -1529.255916 10.9870 BFGS: 162 19:06:02 -1535.747452 10.8242 BFGS: 163 19:06:02 -1543.301480 10.6005 BFGS: 164 19:06:02 -1551.893470 10.2681 BFGS: 165 19:06:02 -1559.708972 9.8839 BFGS: 166 19:06:02 -1565.290214 9.5589 BFGS: 167 19:06:02 -1569.734622 9.7791 BFGS: 168 19:06:03 -1573.663495 10.2446 BFGS: 169 19:06:03 -1577.421268 10.6214 BFGS: 170 19:06:03 -1581.150756 10.9799 BFGS: 171 19:06:03 -1585.074348 11.2055 BFGS: 172 19:06:03 -1589.225469 11.4188 BFGS: 173 19:06:03 -1593.569674 11.3943 BFGS: 174 19:06:03 -1598.346412 11.3019 BFGS: 175 19:06:03 -1603.121327 10.9788 BFGS: 176 19:06:03 -1608.125478 10.5357 BFGS: 177 19:06:03 -1612.979149 9.9864 BFGS: 178 19:06:04 -1617.746758 9.3967 BFGS: 179 19:06:04 -1622.321697 8.8052 BFGS: 180 19:06:04 -1626.750332 8.4205 BFGS: 181 19:06:04 -1631.025460 8.5373 BFGS: 182 19:06:04 -1635.175777 8.6477 BFGS: 183 19:06:04 -1639.219746 8.7552 BFGS: 184 19:06:04 -1643.168923 8.8610 BFGS: 185 19:06:04 -1647.030283 8.9594 BFGS: 186 19:06:04 -1650.813695 9.0505 BFGS: 187 19:06:04 -1654.520870 9.1386 BFGS: 188 19:06:04 -1658.151207 9.2223 BFGS: 189 19:06:05 -1661.698640 9.3005 BFGS: 190 19:06:05 -1665.162531 9.3750 BFGS: 191 19:06:05 -1668.536857 9.4445 BFGS: 192 19:06:05 -1671.822757 9.5130 BFGS: 193 19:06:05 -1675.021641 9.5784 BFGS: 194 19:06:05 -1678.132353 9.6387 BFGS: 195 19:06:05 -1681.161740 9.6957 BFGS: 196 19:06:05 -1684.111702 9.7408 BFGS: 197 19:06:05 -1686.986695 9.7968 BFGS: 198 19:06:05 -1689.797338 9.8414 BFGS: 199 19:06:06 -1692.560944 9.8978 BFGS: 200 19:06:06 -1695.274732 9.9400 BFGS: 201 19:06:06 -1697.957880 10.0005 BFGS: 202 19:06:06 -1700.606910 10.0428 BFGS: 203 19:06:06 -1703.237709 10.1077 BFGS: 204 19:06:06 -1705.846438 10.1549 BFGS: 205 19:06:06 -1708.451105 10.2252 BFGS: 206 19:06:06 -1711.025732 10.2577 BFGS: 207 19:06:06 -1713.593256 10.2863 BFGS: 208 19:06:06 -1715.999392 10.3942 BFGS: 209 19:06:06 -1718.423014 10.4720 BFGS: 210 19:06:07 -1720.781515 10.5131 BFGS: 211 19:06:07 -1723.056154 10.5394 BFGS: 212 19:06:07 -1725.250479 10.5626 BFGS: 213 19:06:07 -1727.377843 10.5837 BFGS: 214 19:06:07 -1729.446651 10.5974 BFGS: 215 19:06:07 -1731.462515 10.6073 BFGS: 216 19:06:07 -1733.432248 10.6141 BFGS: 217 19:06:07 -1735.361793 10.6183 BFGS: 218 19:06:07 -1737.256319 10.6191 BFGS: 219 19:06:07 -1739.120752 10.6194 BFGS: 220 19:06:07 -1740.958074 10.6179 BFGS: 221 19:06:08 -1742.771791 10.6151 BFGS: 222 19:06:08 -1744.565054 10.6112 BFGS: 223 19:06:08 -1746.340593 10.6064 BFGS: 224 19:06:08 -1748.101066 10.6037 BFGS: 225 19:06:08 -1749.848702 10.5976 BFGS: 226 19:06:08 -1751.583984 10.5907 BFGS: 227 19:06:08 -1753.309069 10.5833 BFGS: 228 19:06:08 -1755.025957 10.5756 BFGS: 229 19:06:08 -1756.736387 10.5675 BFGS: 230 19:06:08 -1758.441866 10.5591 BFGS: 231 19:06:09 -1760.143667 10.5505 BFGS: 232 19:06:09 -1761.842964 10.5445 BFGS: 233 19:06:09 -1763.535765 10.5355 BFGS: 234 19:06:09 -1765.227763 10.5262 BFGS: 235 19:06:09 -1766.918994 10.5168 BFGS: 236 19:06:09 -1768.609604 10.5072 BFGS: 237 19:06:09 -1770.299726 10.4974 BFGS: 238 19:06:09 -1771.989483 10.4875 BFGS: 239 19:06:09 -1773.678980 10.4773 BFGS: 240 19:06:09 -1775.368315 10.4670 BFGS: 241 19:06:09 -1777.057574 10.4564 BFGS: 242 19:06:10 -1778.746837 10.4457 BFGS: 243 19:06:10 -1780.436178 10.4348 BFGS: 244 19:06:10 -1782.125669 10.4237 BFGS: 245 19:06:10 -1783.815388 10.4160 BFGS: 246 19:06:10 -1785.504032 10.4045 BFGS: 247 19:06:10 -1787.193131 10.3928 BFGS: 248 19:06:10 -1788.882682 10.3808 BFGS: 249 19:06:10 -1790.572742 10.3687 BFGS: 250 19:06:10 -1792.263363 10.3564 BFGS: 251 19:06:10 -1793.954605 10.3438 BFGS: 252 19:06:11 -1795.646529 10.3311 BFGS: 253 19:06:11 -1797.339601 10.3210 BFGS: 254 19:06:11 -1799.041158 10.3082 BFGS: 255 19:06:11 -1800.741931 10.2947 BFGS: 256 19:06:11 -1802.442506 10.2810 BFGS: 257 19:06:11 -1804.143408 10.2672 BFGS: 258 19:06:11 -1805.845003 10.2531 BFGS: 259 19:06:11 -1807.547571 10.2387 BFGS: 260 19:06:11 -1809.251340 10.2242 BFGS: 261 19:06:11 -1810.956689 10.2123 BFGS: 262 19:06:12 -1812.665258 10.1962 BFGS: 263 19:06:12 -1814.374969 10.1812 BFGS: 264 19:06:12 -1816.086415 10.1657 BFGS: 265 19:06:12 -1817.799825 10.1500 BFGS: 266 19:06:12 -1819.515467 10.1341 BFGS: 267 19:06:12 -1821.233663 10.1216 BFGS: 268 19:06:12 -1822.958714 10.1060 BFGS: 269 19:06:12 -1824.686441 10.0891 BFGS: 270 19:06:12 -1826.417207 10.0722 BFGS: 271 19:06:12 -1828.151450 10.0550 BFGS: 272 19:06:12 -1829.889573 10.0375 BFGS: 273 19:06:13 -1831.631995 10.0198 BFGS: 274 19:06:13 -1833.379152 10.0018 BFGS: 275 19:06:13 -1835.131519 9.9836 BFGS: 276 19:06:13 -1836.889615 9.9651 BFGS: 277 19:06:13 -1838.654422 9.9492 BFGS: 278 19:06:13 -1840.430863 9.9336 BFGS: 279 19:06:13 -1842.224282 9.9174 BFGS: 280 19:06:13 -1844.020332 9.9006 BFGS: 281 19:06:13 -1845.828333 9.8811 BFGS: 282 19:06:13 -1847.644719 9.8607 BFGS: 283 19:06:14 -1849.471559 9.8402 BFGS: 284 19:06:14 -1851.310727 9.8194 BFGS: 285 19:06:14 -1853.164145 9.7983 BFGS: 286 19:06:14 -1855.033848 9.7770 BFGS: 287 19:06:14 -1856.922097 9.7555 BFGS: 288 19:06:14 -1858.831516 9.7300 BFGS: 289 19:06:14 -1860.768926 9.7079 BFGS: 290 19:06:14 -1862.734067 9.6858 BFGS: 291 19:06:14 -1864.731083 9.6635 BFGS: 292 19:06:14 -1866.764791 9.6412 BFGS: 293 19:06:15 -1868.840756 9.6188 BFGS: 294 19:06:15 -1870.965405 9.5964 BFGS: 295 19:06:15 -1873.146081 9.5743 BFGS: 296 19:06:15 -1875.391032 9.5526 BFGS: 297 19:06:15 -1877.709307 9.5314 BFGS: 298 19:06:15 -1880.110516 9.5111 BFGS: 299 19:06:15 -1882.604501 9.4917 BFGS: 300 19:06:15 -1885.200971 9.4736 BFGS: 301 19:06:15 -1887.909252 9.6514 BFGS: 302 19:06:15 -1890.738275 9.8862 BFGS: 303 19:06:16 -1893.696802 10.1240 BFGS: 304 19:06:16 -1896.793748 10.3627 BFGS: 305 19:06:16 -1900.038371 10.6001 BFGS: 306 19:06:16 -1903.440999 10.8308 BFGS: 307 19:06:16 -1907.007618 11.0584 BFGS: 308 19:06:16 -1910.750136 11.2734 BFGS: 309 19:06:16 -1914.670578 11.4728 BFGS: 310 19:06:16 -1918.766157 11.6480 BFGS: 311 19:06:16 -1923.035471 11.7909 BFGS: 312 19:06:16 -1927.424224 11.8913 BFGS: 313 19:06:17 -1931.865089 11.9395 BFGS: 314 19:06:17 -1936.178711 11.8878 BFGS: 315 19:06:17 -1940.293350 11.7933 BFGS: 316 19:06:17 -1944.100183 11.6741 BFGS: 317 19:06:17 -1947.598624 11.5519 BFGS: 318 19:06:17 -1950.834732 11.4329 BFGS: 319 19:06:17 -1953.869355 11.3231 BFGS: 320 19:06:17 -1956.757277 11.2202 BFGS: 321 19:06:17 -1959.539390 11.1239 BFGS: 322 19:06:17 -1962.244283 11.0336 BFGS: 323 19:06:18 -1964.892527 10.9478 BFGS: 324 19:06:18 -1967.499072 10.8638 BFGS: 325 19:06:18 -1970.076479 10.7836 BFGS: 326 19:06:18 -1972.629964 10.7058 BFGS: 327 19:06:18 -1975.161194 10.6318 BFGS: 328 19:06:18 -1977.679642 10.5543 BFGS: 329 19:06:18 -1980.184078 10.4807 BFGS: 330 19:06:18 -1982.676402 10.4020 BFGS: 331 19:06:18 -1985.155463 10.3286 BFGS: 332 19:06:18 -1987.624751 10.2508 BFGS: 333 19:06:19 -1990.080902 10.1777 BFGS: 334 19:06:19 -1992.527148 10.1009 BFGS: 335 19:06:19 -1994.960513 10.0285 BFGS: 336 19:06:19 -1997.384757 9.9672 BFGS: 337 19:06:19 -1999.799748 9.9843 BFGS: 338 19:06:19 -2002.204689 10.0037 BFGS: 339 19:06:19 -2004.601384 10.0171 BFGS: 340 19:06:19 -2006.993649 10.0329 BFGS: 341 19:06:19 -2009.372980 10.0486 BFGS: 342 19:06:19 -2011.740779 10.0634 BFGS: 343 19:06:20 -2014.096776 10.0779 BFGS: 344 19:06:20 -2016.442691 10.0940 BFGS: 345 19:06:20 -2018.776877 10.1090 BFGS: 346 19:06:20 -2021.104569 10.1216 BFGS: 347 19:06:20 -2023.421268 10.1348 BFGS: 348 19:06:20 -2025.730682 10.1493 BFGS: 349 19:06:20 -2028.035353 10.1617 BFGS: 350 19:06:20 -2030.330819 10.1732 BFGS: 351 19:06:20 -2032.617080 10.1844 BFGS: 352 19:06:20 -2034.895734 10.1947 BFGS: 353 19:06:21 -2037.166390 10.2051 BFGS: 354 19:06:21 -2039.430980 10.2175 BFGS: 355 19:06:21 -2041.692821 10.2274 BFGS: 356 19:06:21 -2043.947310 10.2585 BFGS: 357 19:06:21 -2046.195454 10.6190 BFGS: 358 19:06:21 -2048.437394 10.9787 BFGS: 359 19:06:21 -2050.674049 11.3372 BFGS: 360 19:06:21 -2052.905342 11.6949 BFGS: 361 19:06:21 -2055.132183 12.0513 BFGS: 362 19:06:22 -2057.354297 12.4070 BFGS: 363 19:06:22 -2059.572655 12.7613 BFGS: 364 19:06:22 -2061.786778 13.1150 BFGS: 365 19:06:22 -2063.997946 13.4673 BFGS: 366 19:06:22 -2066.205775 13.8182 BFGS: 367 19:06:22 -2068.410262 14.1695 BFGS: 368 19:06:22 -2070.613105 14.5192 BFGS: 369 19:06:22 -2072.812445 14.8691 BFGS: 370 19:06:22 -2075.010085 15.2177 BFGS: 371 19:06:22 -2077.204710 15.5663 BFGS: 372 19:06:23 -2079.397836 15.9132 BFGS: 373 19:06:23 -2081.588216 16.2604 BFGS: 374 19:06:23 -2083.776581 16.6047 BFGS: 375 19:06:23 -2085.962076 16.9493 BFGS: 376 19:06:23 -2088.145617 17.2925 BFGS: 377 19:06:23 -2090.327278 17.6369 BFGS: 378 19:06:23 -2092.509183 17.9789 BFGS: 379 19:06:23 -2094.688655 18.3225 BFGS: 380 19:06:24 -2096.868595 18.6632 BFGS: 381 19:06:24 -2099.045812 19.0062 BFGS: 382 19:06:24 -2101.224150 19.3456 BFGS: 383 19:06:24 -2103.401050 19.6859 BFGS: 384 19:06:24 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-2816.535043 35.4108 BFGS: 710 19:07:03 -2821.372612 34.7193 BFGS: 711 19:07:03 -2826.270703 34.0012 BFGS: 712 19:07:03 -2831.276345 33.2690 BFGS: 713 19:07:03 -2836.373601 32.5101 BFGS: 714 19:07:03 -2841.581883 31.7348 BFGS: 715 19:07:03 -2846.889528 30.9271 BFGS: 716 19:07:03 -2852.333989 30.0897 BFGS: 717 19:07:04 -2857.870664 29.2228 BFGS: 718 19:07:04 -2863.618168 28.2878 BFGS: 719 19:07:04 -2869.421854 27.3145 BFGS: 720 19:07:04 -2875.544641 26.1811 BFGS: 721 19:07:04 -2881.677836 24.8849 BFGS: 722 19:07:04 -2884.702025 23.6476 BFGS: 723 19:07:04 -2885.895282 23.8688 BFGS: 724 19:07:04 -2886.934190 23.8465 BFGS: 725 19:07:05 -2888.005942 23.9412 BFGS: 726 19:07:05 -2889.009086 23.9413 BFGS: 727 19:07:05 -2890.011287 23.9734 BFGS: 728 19:07:05 -2890.975230 23.9711 BFGS: 729 19:07:05 -2891.923488 23.9757 BFGS: 730 19:07:05 -2892.840448 23.9546 BFGS: 731 19:07:05 -2893.735453 23.9319 BFGS: 732 19:07:05 -2894.600380 23.8947 BFGS: 733 19:07:06 -2895.438845 23.8491 BFGS: 734 19:07:06 -2896.248995 23.7919 BFGS: 735 19:07:06 -2897.030172 23.7213 BFGS: 736 19:07:06 -2897.783479 23.6508 BFGS: 737 19:07:06 -2898.509254 23.5627 BFGS: 738 19:07:06 -2899.209023 23.4663 BFGS: 739 19:07:06 -2899.881592 23.3568 BFGS: 740 19:07:06 -2900.528171 23.2366 BFGS: 741 19:07:07 -2901.149688 23.0987 BFGS: 742 19:07:07 -2901.746418 22.9560 BFGS: 743 19:07:07 -2902.321424 22.8004 BFGS: 744 19:07:07 -2902.873568 22.6283 BFGS: 745 19:07:07 -2903.406327 22.4436 BFGS: 746 19:07:07 -2903.919762 22.2421 BFGS: 747 19:07:07 -2904.416233 22.0255 BFGS: 748 19:07:07 -2904.897289 21.7918 BFGS: 749 19:07:08 -2905.365391 21.5402 BFGS: 750 19:07:08 -2905.822092 21.2660 BFGS: 751 19:07:08 -2906.269874 20.9731 BFGS: 752 19:07:08 -2906.711895 20.6509 BFGS: 753 19:07:08 -2907.149427 20.3114 BFGS: 754 19:07:08 -2907.588605 19.9398 BFGS: 755 19:07:08 -2908.029806 19.5413 BFGS: 756 19:07:08 -2908.478951 19.1095 BFGS: 757 19:07:09 -2908.940334 18.6390 BFGS: 758 19:07:09 -2909.418939 18.1255 BFGS: 759 19:07:09 -2909.920547 17.5635 BFGS: 760 19:07:09 -2910.451830 16.9461 BFGS: 761 19:07:09 -2911.020798 16.2646 BFGS: 762 19:07:09 -2911.636141 15.5080 BFGS: 763 19:07:09 -2912.311846 14.6606 BFGS: 764 19:07:09 -2913.061114 13.7032 BFGS: 765 19:07:10 -2913.907401 12.5967 BFGS: 766 19:07:10 -2914.877055 11.6744 BFGS: 767 19:07:10 -2916.036874 10.5567 BFGS: 768 19:07:10 -2917.502586 9.0277 BFGS: 769 19:07:10 -2919.596860 6.4593 BFGS: 770 19:07:10 -2921.672795 4.3394 BFGS: 771 19:07:10 -2922.426019 4.1756 BFGS: 772 19:07:10 -2922.988020 4.2050 BFGS: 773 19:07:11 -2923.486646 4.2161 BFGS: 774 19:07:11 -2923.944225 4.2194 BFGS: 775 19:07:11 -2924.366379 4.2172 BFGS: 776 19:07:11 -2924.753961 4.2178 BFGS: 777 19:07:11 -2925.103901 4.2096 BFGS: 778 19:07:11 -2925.417733 4.2064 BFGS: 779 19:07:11 -2925.693348 4.2028 BFGS: 780 19:07:11 -2925.929671 4.2036 BFGS: 781 19:07:12 -2926.125021 4.1976 BFGS: 782 19:07:12 -2926.279410 4.2755 BFGS: 783 19:07:12 -2926.392826 4.3836 BFGS: 784 19:07:12 -2926.466778 4.4971 BFGS: 785 19:07:12 -2926.505889 4.6104 BFGS: 786 19:07:12 -2926.519259 4.6616 BFGS: 787 19:07:12 -2926.543904 4.7920 BFGS: 788 19:07:12 -2926.565692 4.8633 BFGS: 789 19:07:12 -2926.656555 5.0695 BFGS: 790 19:07:13 -2926.832420 5.3131 BFGS: 791 19:07:13 -2927.263830 5.6483 BFGS: 792 19:07:13 -2928.167371 5.9470 BFGS: 793 19:07:13 -2929.156256 5.9580 BFGS: 794 19:07:13 -2930.229561 5.8206 BFGS: 795 19:07:13 -2931.526993 5.5772 BFGS: 796 19:07:13 -2933.127109 5.3066 BFGS: 797 19:07:13 -2935.177094 5.1528 BFGS: 798 19:07:14 -2938.007297 4.7117 BFGS: 799 19:07:14 -2941.953501 3.4840 BFGS: 800 19:07:14 -2944.430855 1.8241 BFGS: 801 19:07:14 -2944.991991 1.5562 BFGS: 802 19:07:14 -2945.348725 1.3784 BFGS: 803 19:07:14 -2945.615015 1.1843 BFGS: 804 19:07:14 -2945.823180 0.9793 BFGS: 805 19:07:14 -2945.982656 0.7631 BFGS: 806 19:07:15 -2946.102176 0.5532 BFGS: 807 19:07:15 -2946.179934 0.3341 BFGS: 808 19:07:15 -2946.220463 0.1092 BFGS: 809 19:07:15 -2946.227684 0.1153 BFGS: 810 19:07:15 -2946.228762 0.1226 BFGS: 811 19:07:15 -2946.230583 0.1329 BFGS: 812 19:07:15 -2946.233534 0.1215 BFGS: 813 19:07:15 -2946.235452 0.1176 BFGS: 814 19:07:16 -2946.241577 0.1222 BFGS: 815 19:07:16 -2946.286690 0.1880 BFGS: 816 19:07:16 -2946.443663 0.3004 BFGS: 817 19:07:16 -2946.773874 0.4762 BFGS: 818 19:07:16 -2947.337272 0.6499 BFGS: 819 19:07:16 -2948.173718 0.8229 BFGS: 820 19:07:16 -2949.306065 0.9970 BFGS: 821 19:07:17 -2950.751313 1.1805 BFGS: 822 19:07:17 -2952.518168 1.4936 BFGS: 823 19:07:17 -2954.560529 1.8225 BFGS: 824 19:07:17 -2956.874661 2.1673 BFGS: 825 19:07:17 -2959.444534 2.5239 BFGS: 826 19:07:17 -2962.241434 2.8906 BFGS: 827 19:07:17 -2965.238718 3.2645 BFGS: 828 19:07:17 -2968.450355 3.6483 BFGS: 829 19:07:18 -2971.786427 4.0227 BFGS: 830 19:07:18 -2975.279237 4.4008 BFGS: 831 19:07:18 -2978.931970 4.7914 BFGS: 832 19:07:18 -2982.666870 5.1585 BFGS: 833 19:07:18 -2986.515827 5.5367 BFGS: 834 19:07:18 -2990.396845 5.9042 BFGS: 835 19:07:18 -2994.350332 6.2681 BFGS: 836 19:07:18 -2998.346435 6.6192 BFGS: 837 19:07:19 -3002.381531 6.9615 BFGS: 838 19:07:19 -3006.454465 7.3000 BFGS: 839 19:07:19 -3010.557585 7.6265 BFGS: 840 19:07:19 -3014.688218 7.9459 BFGS: 841 19:07:19 -3018.840415 8.2536 BFGS: 842 19:07:19 -3023.029365 8.5601 BFGS: 843 19:07:19 -3027.217088 8.8599 BFGS: 844 19:07:19 -3031.439839 9.1514 BFGS: 845 19:07:20 -3035.650030 9.4298 BFGS: 846 19:07:20 -3039.890361 9.7091 BFGS: 847 19:07:20 -3044.139584 9.9813 BFGS: 848 19:07:20 -3048.403876 10.2436 BFGS: 849 19:07:20 -3052.661646 10.5052 BFGS: 850 19:07:20 -3057.024493 10.7705 BFGS: 851 19:07:20 -3061.272837 11.0057 BFGS: 852 19:07:20 -3065.599625 11.2482 BFGS: 853 19:07:21 -3069.858312 11.4714 BFGS: 854 19:07:21 -3074.192090 11.7018 BFGS: 855 19:07:21 -3078.460145 11.9138 BFGS: 856 19:07:21 -3082.807725 12.1341 BFGS: 857 19:07:21 -3087.082192 12.3351 BFGS: 858 19:07:21 -3091.451148 12.5476 BFGS: 859 19:07:21 -3095.731934 12.7415 BFGS: 860 19:07:21 -3100.167125 12.9563 BFGS: 861 19:07:22 -3104.492787 13.1459 BFGS: 862 19:07:22 -3108.963802 13.3539 BFGS: 863 19:07:22 -3113.368188 13.5417 BFGS: 864 19:07:22 -3117.791519 13.7345 BFGS: 865 19:07:22 -3122.121742 13.9021 BFGS: 866 19:07:22 -3126.563629 14.0859 BFGS: 867 19:07:22 -3130.943981 14.2515 BFGS: 868 19:07:22 -3135.409321 14.4303 BFGS: 869 19:07:23 -3139.846921 14.5963 BFGS: 870 19:07:23 -3144.275310 14.7631 BFGS: 871 19:07:23 -3148.639572 14.9133 BFGS: 872 19:07:23 -3153.116386 15.0779 BFGS: 873 19:07:23 -3157.699199 15.2549 BFGS: 874 19:07:23 -3162.171643 15.4050 BFGS: 875 19:07:23 -3166.705393 15.5674 BFGS: 876 19:07:24 -3171.815311 15.8099 BFGS: 877 19:07:24 -3177.982946 16.2511 BFGS: 878 19:07:24 -3182.223160 16.3422 BFGS: 879 19:07:24 -3186.671327 16.4778 BFGS: 880 19:07:24 -3190.896620 16.5711 BFGS: 881 19:07:24 -3195.274479 16.6883 BFGS: 882 19:07:24 -3199.503175 16.7754 BFGS: 883 19:07:24 -3203.878813 16.8922 BFGS: 884 19:07:25 -3208.107554 16.9730 BFGS: 885 19:07:25 -3212.546517 17.0982 BFGS: 886 19:07:25 -3216.587057 17.1271 BFGS: 887 19:07:25 -3220.546783 17.1416 BFGS: 888 19:07:25 -3224.649125 17.1819 BFGS: 889 19:07:25 -3228.871932 17.2512 BFGS: 890 19:07:25 -3233.163021 17.3278 BFGS: 891 19:07:25 -3237.469407 17.4065 BFGS: 892 19:07:26 -3241.780384 17.4844 BFGS: 893 19:07:26 -3246.090540 17.5641 BFGS: 894 19:07:26 -3250.396906 17.6416 BFGS: 895 19:07:26 -3254.715319 17.7150 BFGS: 896 19:07:26 -3259.018174 17.7882 BFGS: 897 19:07:26 -3263.319579 17.8557 BFGS: 898 19:07:26 -3267.607042 17.9199 BFGS: 899 19:07:27 -3271.884972 17.9812 BFGS: 900 19:07:27 -3276.153175 18.0424 BFGS: 901 19:07:27 -3280.410523 18.0979 BFGS: 902 19:07:27 -3284.657551 18.1506 BFGS: 903 19:07:27 -3288.893548 18.2039 BFGS: 904 19:07:27 -3293.110012 18.2547 BFGS: 905 19:07:27 -3297.328981 18.3043 BFGS: 906 19:07:28 -3301.530391 18.3460 BFGS: 907 19:07:28 -3305.715069 18.3841 BFGS: 908 19:07:28 -3309.883644 18.4189 BFGS: 909 19:07:28 -3314.035095 18.4502 BFGS: 910 19:07:28 -3318.168414 18.4782 BFGS: 911 19:07:28 -3322.282564 18.5027 BFGS: 912 19:07:28 -3326.376530 18.5237 BFGS: 913 19:07:28 -3330.449283 18.5412 BFGS: 914 19:07:29 -3334.500431 18.5641 BFGS: 915 19:07:29 -3338.574461 18.5819 BFGS: 916 19:07:29 -3342.599346 18.5901 BFGS: 917 19:07:29 -3346.583693 18.5961 BFGS: 918 19:07:29 -3350.542654 18.5947 BFGS: 919 19:07:29 -3354.464301 18.5899 BFGS: 920 19:07:29 -3358.377526 18.5813 BFGS: 921 19:07:30 -3362.272912 18.5789 BFGS: 922 19:07:30 -3366.139230 18.5625 BFGS: 923 19:07:30 -3370.003222 18.5458 BFGS: 924 19:07:30 -3373.846153 18.5239 BFGS: 925 19:07:30 -3377.675938 18.4991 BFGS: 926 19:07:30 -3381.487129 18.4708 BFGS: 927 19:07:30 -3385.279492 18.4472 BFGS: 928 19:07:31 -3389.044384 18.4110 BFGS: 929 19:07:31 -3392.794018 18.3714 BFGS: 930 19:07:31 -3396.519023 18.3282 BFGS: 931 19:07:31 -3400.219825 18.2847 BFGS: 932 19:07:31 -3403.874807 18.2318 BFGS: 933 19:07:31 -3407.520642 18.1762 BFGS: 934 19:07:31 -3411.141148 18.1170 BFGS: 935 19:07:32 -3414.734667 18.0536 BFGS: 936 19:07:32 -3418.300185 17.9913 BFGS: 937 19:07:32 -3421.829299 17.9225 BFGS: 938 19:07:32 -3425.328979 17.8458 BFGS: 939 19:07:32 -3428.803617 17.7655 BFGS: 940 19:07:32 -3432.247843 17.6810 BFGS: 941 19:07:32 -3435.659678 17.5921 BFGS: 942 19:07:33 -3439.038648 17.4988 BFGS: 943 19:07:33 -3442.384032 17.4011 BFGS: 944 19:07:33 -3445.695398 17.3019 BFGS: 945 19:07:33 -3448.973672 17.1952 BFGS: 946 19:07:33 -3452.215620 17.0877 BFGS: 947 19:07:33 -3455.416889 16.9715 BFGS: 948 19:07:33 -3458.587587 16.8515 BFGS: 949 19:07:34 -3461.721712 16.7271 BFGS: 950 19:07:34 -3464.818646 16.5982 BFGS: 951 19:07:34 -3467.878018 16.4647 BFGS: 952 19:07:34 -3470.899599 16.3305 BFGS: 953 19:07:34 -3473.879573 16.1882 BFGS: 954 19:07:34 -3476.825374 16.0413 BFGS: 955 19:07:34 -3479.732057 15.8936 BFGS: 956 19:07:35 -3482.593575 15.7444 BFGS: 957 19:07:35 -3485.402300 15.5821 BFGS: 958 19:07:35 -3488.193553 15.4174 BFGS: 959 19:07:35 -3490.942414 15.2517 BFGS: 960 19:07:35 -3493.648015 15.0771 BFGS: 961 19:07:35 -3496.315612 14.8988 BFGS: 962 19:07:35 -3498.941802 14.7158 BFGS: 963 19:07:36 -3501.526322 14.5284 BFGS: 964 19:07:36 -3504.069160 14.3365 BFGS: 965 19:07:36 -3506.569938 14.1453 BFGS: 966 19:07:36 -3509.022013 13.9437 BFGS: 967 19:07:36 -3511.440073 13.7385 BFGS: 968 19:07:36 -3513.813068 13.5286 BFGS: 969 19:07:36 -3516.143422 13.3143 BFGS: 970 19:07:37 -3518.430454 13.0992 BFGS: 971 19:07:37 -3520.672731 12.8762 BFGS: 972 19:07:37 -3522.872913 12.6484 BFGS: 973 19:07:37 -3525.028140 12.4200 BFGS: 974 19:07:37 -3527.132825 12.1842 BFGS: 975 19:07:37 -3529.200600 11.9431 BFGS: 976 19:07:37 -3531.221675 11.6975 BFGS: 977 19:07:38 -3533.198559 11.4523 BFGS: 978 19:07:38 -3535.130283 11.1981 BFGS: 979 19:07:38 -3537.015090 10.9514 BFGS: 980 19:07:38 -3538.855434 10.6879 BFGS: 981 19:07:38 -3540.647420 10.4202 BFGS: 982 19:07:38 -3542.393292 10.1479 BFGS: 983 19:07:38 -3544.091059 9.8711 BFGS: 984 19:07:39 -3545.741263 9.5899 BFGS: 985 19:07:39 -3547.343149 9.3079 BFGS: 986 19:07:39 -3548.899275 9.0221 BFGS: 987 19:07:39 -3550.390384 8.7341 BFGS: 988 19:07:39 -3551.861236 8.4353 BFGS: 989 19:07:39 -3553.256701 8.1311 BFGS: 990 19:07:39 -3554.619811 7.8259 BFGS: 991 19:07:40 -3555.915447 7.5129 BFGS: 992 19:07:40 -3557.175104 7.1953 BFGS: 993 19:07:40 -3558.370105 6.8733 BFGS: 994 19:07:40 -3559.522012 6.5510 BFGS: 995 19:07:40 -3560.611920 6.2233 BFGS: 996 19:07:40 -3561.658688 5.8874 BFGS: 997 19:07:40 -3562.641231 5.5464 BFGS: 998 19:07:41 -3563.576861 5.2129 BFGS: 999 19:07:41 -3564.453605 4.8634 BFGS: 1000 19:07:41 -3565.271225 4.5106 BFGS: 1001 19:07:41 -3566.032291 4.1568 BFGS: 1002 19:07:41 -3566.733667 3.7934 BFGS: 1003 19:07:41 -3567.375490 3.4246 BFGS: 1004 19:07:41 -3567.960045 3.0466 BFGS: 1005 19:07:42 -3568.480019 2.6731 BFGS: 1006 19:07:42 -3568.937602 2.2824 BFGS: 1007 19:07:42 -3569.335312 1.8959 BFGS: 1008 19:07:42 -3569.663323 1.4997 BFGS: 1009 19:07:42 -3569.930103 1.1055 BFGS: 1010 19:07:42 -3570.126128 0.6887 BFGS: 1011 19:07:42 -3570.255746 0.4648 BFGS: 1012 19:07:43 -3570.312202 0.4213 BFGS: 1013 19:07:43 -3570.323316 0.3052 BFGS: 1014 19:07:43 -3570.340218 0.2617 BFGS: 1015 19:07:43 -3570.372940 0.1517 BFGS: 1016 19:07:43 -3570.378965 0.1320 BFGS: 1017 19:07:43 -3570.381230 0.0402 BFGS: 1018 19:07:43 -3570.381503 0.0367 BFGS: 1019 19:07:44 -3570.381778 0.0237 BFGS: 1020 19:07:44 -3570.381963 0.0086 BFGS: 1021 19:07:44 -3570.382015 0.0037 BFGS: 1022 19:07:44 -3570.382019 0.0017 BFGS: 1023 19:07:44 -3570.382019 0.0008 BFGS: 1024 19:07:44 -3570.382019 0.0003 BFGS: 1025 19:07:44 -3570.382019 0.0000 BFGS: 1026 19:07:45 -3570.382019 0.0000 BFGS: 1027 19:07:45 -3570.382019 0.0000 BFGS: 1028 19:07:45 -3570.382019 0.0000 BFGS: 1029 19:07:45 -3570.382019 0.0000 BFGS: 1030 19:07:45 -3570.382019 0.0000 BFGS: 1031 19:07:45 -3570.382019 0.0000 Minimization converged after 1031 steps. Maximum force component: 1.1256696748815078e-08 eV/Angstrom Maximum stress component: 2.4292371155274096e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.96698174e-01 5.76199312e-33 2.50000000e-01] [5.03301826e-01 2.00879683e-32 7.50000000e-01] [3.30182645e-03 5.00000000e-01 2.50000000e-01] [4.96698174e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 9.96698174e-01 6.96655525e-32] [7.50000000e-01 5.03301826e-01 0.00000000e+00] [2.50000000e-01 3.30182645e-03 5.00000000e-01] [7.50000000e-01 4.96698174e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 9.96698174e-01] [1.46954519e-16 7.50000000e-01 5.03301826e-01] [5.00000000e-01 2.50000000e-01 3.30182645e-03] [5.00000000e-01 7.50000000e-01 4.96698174e-01] [3.30182645e-03 1.99203284e-32 7.50000000e-01] [4.96698174e-01 2.67153903e-32 2.50000000e-01] [9.96698174e-01 5.00000000e-01 7.50000000e-01] [5.03301826e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.30182645e-03 1.00690371e-31] [2.50000000e-01 4.96698174e-01 3.52326780e-32] [7.50000000e-01 9.96698174e-01 5.00000000e-01] [2.50000000e-01 5.03301826e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 3.30182645e-03] [1.46954519e-16 2.50000000e-01 4.96698174e-01] [5.00000000e-01 7.50000000e-01 9.96698174e-01] [5.00000000e-01 2.50000000e-01 5.03301826e-01] [8.44519624e-01 9.36534776e-33 2.50000000e-01] [6.55480376e-01 1.01545315e-32 7.50000000e-01] [1.55480376e-01 5.00000000e-01 2.50000000e-01] [3.44519624e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.44519624e-01 5.80154897e-33] [7.50000000e-01 6.55480376e-01 7.91477949e-33] [2.50000000e-01 1.55480376e-01 5.00000000e-01] [7.50000000e-01 3.44519624e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 8.44519624e-01] [1.46954519e-16 7.50000000e-01 6.55480376e-01] [5.00000000e-01 2.50000000e-01 1.55480376e-01] [5.00000000e-01 7.50000000e-01 3.44519624e-01] [1.55480376e-01 0.00000000e+00 7.50000000e-01] [3.44519624e-01 0.00000000e+00 2.50000000e-01] [8.44519624e-01 5.00000000e-01 7.50000000e-01] [6.55480376e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 1.55480376e-01 0.00000000e+00] [2.50000000e-01 3.44519624e-01 0.00000000e+00] [7.50000000e-01 8.44519624e-01 5.00000000e-01] [2.50000000e-01 6.55480376e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 1.55480376e-01] [1.46954519e-16 2.50000000e-01 3.44519624e-01] [5.00000000e-01 7.50000000e-01 8.44519624e-01] [5.00000000e-01 2.50000000e-01 6.55480376e-01] [8.75963710e-01 5.12884171e-01 9.07078258e-01] [6.24036290e-01 4.87115829e-01 4.07078258e-01] [1.24036290e-01 1.28841715e-02 5.92921742e-01] [3.75963710e-01 9.87115829e-01 9.29217423e-02] [9.07078258e-01 8.75963710e-01 5.12884171e-01] [4.07078258e-01 6.24036290e-01 4.87115829e-01] [5.92921742e-01 1.24036290e-01 1.28841715e-02] [9.29217423e-02 3.75963710e-01 9.87115829e-01] [5.12884171e-01 9.07078258e-01 8.75963710e-01] [4.87115829e-01 4.07078258e-01 6.24036290e-01] [1.28841715e-02 5.92921742e-01 1.24036290e-01] [9.87115829e-01 9.29217423e-02 3.75963710e-01] [3.75963710e-01 1.28841715e-02 4.07078258e-01] [1.24036290e-01 9.87115829e-01 9.07078258e-01] [6.24036290e-01 5.12884171e-01 9.29217423e-02] [8.75963710e-01 4.87115829e-01 5.92921742e-01] [4.07078258e-01 3.75963710e-01 1.28841715e-02] [9.07078258e-01 1.24036290e-01 9.87115829e-01] [9.29217423e-02 6.24036290e-01 5.12884171e-01] [5.92921742e-01 8.75963710e-01 4.87115829e-01] [1.28841715e-02 4.07078258e-01 3.75963710e-01] [9.87115829e-01 9.07078258e-01 1.24036290e-01] [5.12884171e-01 9.29217423e-02 6.24036290e-01] [4.87115829e-01 5.92921742e-01 8.75963710e-01] [1.24036290e-01 4.87115829e-01 9.29217423e-02] [3.75963710e-01 5.12884171e-01 5.92921742e-01] [8.75963710e-01 9.87115829e-01 4.07078258e-01] [6.24036290e-01 1.28841715e-02 9.07078258e-01] [9.29217423e-02 1.24036290e-01 4.87115829e-01] [5.92921742e-01 3.75963710e-01 5.12884171e-01] [4.07078258e-01 8.75963710e-01 9.87115829e-01] [9.07078258e-01 6.24036290e-01 1.28841715e-02] [4.87115829e-01 9.29217423e-02 1.24036290e-01] [5.12884171e-01 5.92921742e-01 3.75963710e-01] [9.87115829e-01 4.07078258e-01 8.75963710e-01] [1.28841715e-02 9.07078258e-01 6.24036290e-01] [6.24036290e-01 9.87115829e-01 5.92921742e-01] [8.75963710e-01 1.28841715e-02 9.29217423e-02] [3.75963710e-01 4.87115829e-01 9.07078258e-01] [1.24036290e-01 5.12884171e-01 4.07078258e-01] [5.92921742e-01 6.24036290e-01 9.87115829e-01] [9.29217423e-02 8.75963710e-01 1.28841715e-02] [9.07078258e-01 3.75963710e-01 4.87115829e-01] [4.07078258e-01 1.24036290e-01 5.12884171e-01] [9.87115829e-01 5.92921742e-01 6.24036290e-01] [1.28841715e-02 9.29217423e-02 8.75963710e-01] [4.87115829e-01 9.07078258e-01 3.75963710e-01] [5.12884171e-01 4.07078258e-01 1.24036290e-01] [3.26023856e-01 6.01462551e-01 3.09060291e-01] [1.73976144e-01 3.98537449e-01 8.09060291e-01] [6.73976144e-01 1.01462551e-01 1.90939709e-01] [8.26023856e-01 8.98537449e-01 6.90939709e-01] [3.09060291e-01 3.26023856e-01 6.01462551e-01] [8.09060291e-01 1.73976144e-01 3.98537449e-01] [1.90939709e-01 6.73976144e-01 1.01462551e-01] [6.90939709e-01 8.26023856e-01 8.98537449e-01] [6.01462551e-01 3.09060291e-01 3.26023856e-01] [3.98537449e-01 8.09060291e-01 1.73976144e-01] [1.01462551e-01 1.90939709e-01 6.73976144e-01] [8.98537449e-01 6.90939709e-01 8.26023856e-01] [8.26023856e-01 1.01462551e-01 8.09060291e-01] [6.73976144e-01 8.98537449e-01 3.09060291e-01] [1.73976144e-01 6.01462551e-01 6.90939709e-01] [3.26023856e-01 3.98537449e-01 1.90939709e-01] [8.09060291e-01 8.26023856e-01 1.01462551e-01] [3.09060291e-01 6.73976144e-01 8.98537449e-01] [6.90939709e-01 1.73976144e-01 6.01462551e-01] [1.90939709e-01 3.26023856e-01 3.98537449e-01] [1.01462551e-01 8.09060291e-01 8.26023856e-01] [8.98537449e-01 3.09060291e-01 6.73976144e-01] [6.01462551e-01 6.90939709e-01 1.73976144e-01] [3.98537449e-01 1.90939709e-01 3.26023856e-01] [6.73976144e-01 3.98537449e-01 6.90939709e-01] [8.26023856e-01 6.01462551e-01 1.90939709e-01] [3.26023856e-01 8.98537449e-01 8.09060291e-01] [1.73976144e-01 1.01462551e-01 3.09060291e-01] [6.90939709e-01 6.73976144e-01 3.98537449e-01] [1.90939709e-01 8.26023856e-01 6.01462551e-01] [8.09060291e-01 3.26023856e-01 8.98537449e-01] [3.09060291e-01 1.73976144e-01 1.01462551e-01] [3.98537449e-01 6.90939709e-01 6.73976144e-01] [6.01462551e-01 1.90939709e-01 8.26023856e-01] [8.98537449e-01 8.09060291e-01 3.26023856e-01] [1.01462551e-01 3.09060291e-01 1.73976144e-01] [1.73976144e-01 8.98537449e-01 1.90939709e-01] [3.26023856e-01 1.01462551e-01 6.90939709e-01] [8.26023856e-01 3.98537449e-01 3.09060291e-01] [6.73976144e-01 6.01462551e-01 8.09060291e-01] [1.90939709e-01 1.73976144e-01 8.98537449e-01] [6.90939709e-01 3.26023856e-01 1.01462551e-01] [3.09060291e-01 8.26023856e-01 3.98537449e-01] [8.09060291e-01 6.73976144e-01 6.01462551e-01] [8.98537449e-01 1.90939709e-01 1.73976144e-01] [1.01462551e-01 6.90939709e-01 3.26023856e-01] [3.98537449e-01 3.09060291e-01 8.26023856e-01] [6.01462551e-01 8.09060291e-01 6.73976144e-01]] cellpar = Cell([[8.37056638097978, -1.3330078888065844e-36, 0.0], [1.2694388040738568e-36, 8.370566380979776, 0.0], [0.0, 0.0, 8.37056638097978]]) forces = [[ 6.77658535e-09 7.04342674e-29 -3.52171337e-29] [-6.77658535e-09 5.28257006e-29 6.16299840e-29] [-6.77658535e-09 8.80428343e-29 -5.28257006e-29] [ 6.77658535e-09 4.40214172e-29 -8.80428343e-30] [-8.80428343e-30 6.77658535e-09 8.80428343e-30] [ 7.04342674e-29 -6.77658535e-09 -3.52171337e-29] [-3.52171337e-29 -6.77658535e-09 1.76085669e-29] [ 5.28257006e-29 6.77658535e-09 -5.28257006e-29] [ 7.48364092e-29 -4.40214172e-30 6.77658535e-09] [ 3.52171337e-29 7.04342674e-29 -6.77658535e-09] [ 8.80428343e-29 -3.52171337e-29 -6.77658535e-09] [ 1.76085669e-29 5.28257006e-29 6.77658535e-09] [-6.77658535e-09 -5.28257006e-29 5.28257006e-29] [ 6.77658535e-09 -1.40868535e-28 5.28257006e-29] [ 6.77658535e-09 1.45270677e-28 1.23259968e-28] [-6.77658535e-09 -1.76085669e-29 0.00000000e+00] [ 3.52171337e-29 -6.77658535e-09 -1.14455685e-28] [-5.28257006e-29 6.77658535e-09 -3.52171337e-29] [ 3.52171337e-29 6.77658535e-09 -7.04342674e-29] [ 1.76085669e-29 -6.77658535e-09 -1.36466393e-28] [-4.40214172e-29 3.52171337e-29 -6.77658535e-09] [-1.05651401e-28 -5.28257006e-29 6.77658535e-09] [ 5.34085677e-66 3.52171337e-29 6.77658535e-09] [-6.82331966e-29 1.65080314e-29 -6.77658535e-09] [ 1.43489161e-09 -3.52171337e-29 7.04342674e-29] [-1.43489161e-09 -7.04342674e-29 -3.43917321e-29] [-1.43489161e-09 5.28257006e-29 1.76085669e-28] [ 1.43489161e-09 -1.76085669e-29 4.40214172e-29] [ 8.80428343e-29 1.43489161e-09 3.52171337e-29] [-1.21058897e-28 -1.43489161e-09 0.00000000e+00] [ 3.52171337e-29 -1.43489161e-09 3.52171337e-29] [ 4.40214172e-29 1.43489161e-09 0.00000000e+00] [ 4.84235589e-29 9.68471177e-29 1.43489161e-09] [-7.92385509e-29 -1.40868535e-28 -1.43489161e-09] [ 4.40214172e-29 1.60127905e-28 -1.43489161e-09] [-7.04342674e-29 3.52171337e-29 1.43489161e-09] [-1.43489161e-09 -5.28257006e-29 2.11302802e-28] [ 1.43489161e-09 -1.65080314e-29 -7.04342674e-29] [ 1.43489161e-09 -7.04342674e-29 -4.40214172e-29] [-1.43489161e-09 9.68471177e-29 3.52171337e-29] [ 1.14455685e-28 -1.43489161e-09 1.76085669e-29] [ 2.46519936e-28 1.43489161e-09 5.03323000e-29] [ 1.76085669e-29 1.43489161e-09 -1.40868535e-28] [ 5.28257006e-29 -1.43489161e-09 3.52171337e-29] [-5.28257006e-29 1.05651401e-28 -1.43489161e-09] [ 4.84235589e-29 1.01249259e-28 1.43489161e-09] [-5.76405431e-29 1.76085669e-29 1.43489161e-09] [ 1.14455685e-28 5.28257006e-29 -1.43489161e-09] [-2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 1.66317357e-10] [-1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 2.57510522e-09] [ 8.67385489e-09 1.66317357e-10 -2.57510522e-09] [-2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 1.66317357e-10] [-1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 2.57510522e-09] [ 8.67385489e-09 1.66317357e-10 -2.57510522e-09] [ 2.57510522e-09 8.67385489e-09 1.66317357e-10] [-2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 8.67385489e-09 1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [-8.67385489e-09 -1.66317357e-10 2.57510522e-09] [ 2.57510522e-09 8.67385489e-09 1.66317357e-10] [-2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 8.67385489e-09 1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [-8.67385489e-09 -1.66317357e-10 2.57510522e-09] [-4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 4.79731660e-09 3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [ 3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 4.79731660e-09] [-3.84858619e-09 1.12566967e-08 -4.79731660e-09] [-4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 4.79731660e-09 3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [ 3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 4.79731660e-09] [-3.84858619e-09 1.12566967e-08 -4.79731660e-09] [ 4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [-1.12566967e-08 4.79731660e-09 3.84858619e-09] [-3.84858619e-09 1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [ 3.84858619e-09 -1.12566967e-08 4.79731660e-09] [ 4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [-1.12566967e-08 4.79731660e-09 3.84858619e-09] [-3.84858619e-09 1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [ 3.84858619e-09 -1.12566967e-08 4.79731660e-09]] stress = [-2.42923712e-10 -2.42923712e-10 -2.42923712e-10 0.00000000e+00 0.00000000e+00 -1.31914803e-63] energy per atom = -24.794319579419795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0